LAMMPS (29 Jun 2012)
# SPC/E water box benchmark

units		real	
atom_style	full

read_data	data.spce
  2 = max bonds/atom
  1 = max angles/atom
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  1 by 1 by 1 MPI processor grid
  4500 atoms
  3000 bonds
  1500 angles
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

replicate	2 4 1
  orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736)
  1 by 1 by 1 MPI processor grid
  36000 atoms
  24000 bonds
  12000 angles
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

pair_style	lj/cut/coul/long 9.8 9.8
kspace_style	pppm 1.0e-4

pair_coeff	1 1 0.15535 3.166
pair_coeff	* 2 0.0000 0.0000	

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 0.5
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

neighbor        2.0 bin
neigh_modify	every 1 delay 10 check yes

fix		1 all shake 0.0001 20 0 b 1 a 1
  0 = # of size 2 clusters
  0 = # of size 3 clusters
  0 = # of size 4 clusters
  12000 = # of frozen angles
fix		2 all nvt temp 300.0 300.0 100.0

velocity	all create 300 432567 dist uniform

timestep	2.0

thermo_style    one
thermo		50

run		100
PPPM initialization ...
  G vector (1/distance) = 0.268811
  grid = 36 64 24
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0234088
  estimated relative force accuracy = 7.0495e-05
  using double precision FFTs
  brick FFT buffer size/proc = 91977 55296 35604
Memory usage per processor = 102.176 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -133281.51            0   -111820.57   -911.71286 
      50    256.42601   -138687.16            0   -120343.35   -931.69582 
     100    265.62923   -137828.91            0   -118826.74   -345.32241 
Loop time of 31.5847 on 1 procs for 100 steps with 36000 atoms

Pair  time (%) = 23.6339 (74.827)
Bond  time (%) = 0.000171185 (0.000541985)
Kspce time (%) = 4.19505 (13.2819)
Neigh time (%) = 3.13994 (9.94134)
Comm  time (%) = 0.0808184 (0.255878)
Outpt time (%) = 0.000238895 (0.000756364)
Other time (%) = 0.534611 (1.69263)

FFT time (% of Kspce) = 0.933042 (22.2415)
FFT Gflps 3d (1d only) = 1.29439 2.74331

Nlocal:    36000 ave 36000 max 36000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    56916 ave 56916 max 56916 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.24624e+07 ave 1.24624e+07 max 1.24624e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12462366
Ave neighs/atom = 346.177
Ave special neighs/atom = 2
Neighbor list builds = 9
Dangerous builds = 8
